Staff Profile: Hongmao Sun

Hongmao Sun, Ph.D.

Research Scientist

Division of Preclinical Innovation
Informatics (Contractor)

National Center for Advancing Translational Sciences

National Institutes of Health

Email Hongmao Sun


Hongmao Sun is a research scientist and informatician in the Early Translation Branch within NCATS’ Division of Preclinical Innovation. Prior to joining NIH in 2010 and subsequently coming to NCATS, he spent a year at the Biotechnology High Performance Computing Software Applications Institute in Frederick, Maryland. Sun received his postdoctoral training from Garland Marshall, Ph.D., at Washington University School of Medicine.

Previously, Sun served as a molecular modeler at Hoffmann-La Roche, Inc., where he provided modeling support to a broad spectrum of projects, covering such therapeutic areas as oncology, obesity, diabetes and virology. He also designed and maintained a company-wide webpage to deliver multiple predictive models he developed for absorption, distribution, metabolism and excretion — toxicity in pharmacokinetics (ADMET).

Sun earned a doctorate in computational and medicinal chemistry from Clark University, a second doctorate in physics from the University of Science and Technology (USTC) in China, and a Bachelor of Science in chemistry from USTC. Sun serves on the boards of three journals in the field of drug discovery and cheminformatics.

Research Topics

Sun has extensive experience in rational drug design and ADMET predictions. Trained as a medicinal and computational chemist, he enjoys collaboration with other chemists in a project setting. His research interests include structure- and ligand-based drug design, homology modeling, molecular docking, pharmacophore modeling, scaffold hopping, and virtual screening. His research also covers many cheminformatics fields, such as machine learning, algorithm development and quantitative structure–activity relationship models.

Selected Publications

  1. High-Throughput Matrix Screening Identifies Synergistic and Antagonistic Antimalarial Drug Combinations
  2. A Selective USP1-UAF1 Inhibitor Links Deubiquitination to DNA Damage Responses
  3. Are hERG Channel Blockers Also Phospholipidosis Inducers?
  4. Classification of Scaffold-Hopping Approaches
  5. Predictive Models for Cytochrome p450 Isozymes Based on Quantitative High-Throughput Screening Data